Molecule

ID:131461

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O
Molecular Mass
295.175
Exact Mass
294.03677511
Charge
0
InChI
InChI=1S/C13H14N2O.BrH/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12;/h2-9H,14H2,1H3,(H,15,16);1H/t9-;/m0./s1
InChIKey
RJWIERQOWOKVBY-FVGYRXGTSA-N
Canonic Smiles
O=C([C@@H](N)C)Nc1ccc2c(c1)cccc2.Br
Isomeric Smiles
C[C@@H](C(=O)Nc1ccc2ccccc2c1)N.Br
Calculated Properties
JChem
Acid pKa
13.247552
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.7086829
LogD (pH = 7.4)
0.96001
Log P
1.8450674
Molar Refractivity
65.2248
Polarizability
26.139515
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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